MMsINC Database Search


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MMsINC code: MMs00610702

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)\C=C\c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H19NO5/c1-22-15-6-3-13(9-17(15)23-2)5-8-19(21)20-11-14-4-7-16-18(10-14)25-12-24-16/h3-10H,11-12H2,1-2H3,(H,20,21)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7247 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.86059	SlogP: 3.0285	Reactive groups: 0

Topological Properties
Globularity: 0.0302151	Sterimol/B1: 1.97284	Sterimol/B2: 3.62441	Sterimol/B3: 3.95548
Sterimol/B4: 7.73567	Sterimol/L: 19.3748

Surface and Volume Properties
Accessible surface: 633.16	Positive charged surface: 439.565	Negative charged surface: 193.595	Volume: 322.875
Hydrophobic surface: 503.885	Hydrophilic surface: 129.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.